(Z)-2-butyl-3-methylbut-2-enedioic acid

C9H14O4 — CID 19039252

IUPAC(Z)-2-butyl-3-methylbut-2-enedioic acid
SMILESCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-5H2,1-2H3,(H,10,11)(H,12,13)/b7-6-
InChIKeyCGEMPWFQTSQCKJ-SREVYHEPSA-N
MW186.21 g/mol
LogP1.66
Rot. Bonds5

About (Z)-2-butyl-3-methylbut-2-enedioic acid

(Z)-2-butyl-3-methylbut-2-enedioic acid (PubChem CID 19039252) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (Z)-2-butyl-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-butyl-3-methylbut-2-enedioic acid
PubChem CID19039252
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(Z)-2-butyl-3-methylbut-2-enedioic acid
SMILESCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-5H2,1-2H3,(H,10,11)(H,12,13)/b7-6-
InChIKeyCGEMPWFQTSQCKJ-SREVYHEPSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
CID 123689432
(3Z)-3-(1-hydroxyethylidene)heptan-2-one;(2Z)-2-(1-hydroxyethylidene)hexanoic acid;oxovanadium
CID 54715869
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
CID 175563622
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butyl-3-methylbut-2-enedioic acid?
The IUPAC name of (Z)-2-butyl-3-methylbut-2-enedioic acid (CID 19039252) is (Z)-2-butyl-3-methylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-butyl-3-methylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-butyl-3-methylbut-2-enedioic acid is CCCC/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2-butyl-3-methylbut-2-enedioic acid?
The InChIKey is CGEMPWFQTSQCKJ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-5H2,1-2H3,(H,10,11)(H,12,13)/b7-6-.
What are the key properties of (Z)-2-butyl-3-methylbut-2-enedioic acid?
(Z)-2-butyl-3-methylbut-2-enedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butyl-3-methylbut-2-enedioic acid is sourced from PubChem (CID 19039252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).